107-13-1

The Acrylonitrile is an organic compound with the formula C₃H₃N. The IUPAC name of this chemical is prop-2-enenitrile. With the CAS registry number 107-13-1, it is also named as 2-Propenenitrile. The product's categories are Acrylonitrile; Organics; AA to ALPesticides; Fumigants EPA; Method 8031; 8000 Series Solidwaste Methods; A; A-BAlphabetic; Alpha Sort; Insecticides; Volatiles/ Semivolatiles. Besides, it is clear liquid, which should be stored in a closed and well-ventilated place.

The Acrylonitrile is used principally as a monomer to prepare the polyacrylonitrile, a homopolymer, or several important copolymers such as styrene-acrylonitrile (SAN), acrylonitrile butadiene styrene (ABS), acrylonitrile styrene acrylate (ASA) and other synthetic rubbers such as acrylonitrile butadiene (NBR). Dimerization of acrylonitrile affords adiponitrile, used in the synthesis of certain polyamides. Small amounts are also used as a fumigant. Acrylonitrile and derivatives such as 2-chloro-acrylonitrile are dienophiles in Diels-Alder reactions. Acrylonitrile is also a precursor in the industrial manufacture of acrylamide and acrylic acid.

Physical properties about Acrylonitrile are: (1)ACD/LogP: 0.17; (2)ACD/LogD (pH 5.5): 0.173; (3)ACD/LogD (pH 7.4): 0.173; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 29.604; (7)ACD/KOC (pH 7.4): 29.604; (8)#H bond acceptors: 1; (9)Polar Surface Area: 23.79 Å²; (10)Index of Refraction: 1.385; (11)Molar Refractivity: 15.586 cm³; (12)Molar Volume: 66.532 cm³; (13)Polarizability: 6.179×10^-24cm³; (14)Surface Tension: 25.024 dyne/cm; (15) Density: 0.798 g/cm³; (16)Enthalpy of Vaporization: 31.834 kJ/mol; (17)Boiling Point: 77.349 °C at 760 mmHg; (18)Vapour Pressure: 97.079 mmHg at 25°C.

Preparation: this chemical is probably the nitrile manufactured on the largest scale. Most industrial acrylonitrile is produced by catalytic ammoxidation of propylene:
2CH₃-CH=CH₂ + 2NH₃ + 3O₂ → 2CH₂=CH-C≡N + 6H₂O

Uses of Acrylonitrile: it can be used to produce 1-Adamantanpropaionitril and adamantane by heating. It will need reagent tributyltin hydride, azobi (isobutyronitrile) (AIBN) and solvent toluene ] with reaction time of 2 hours. The yield is about 80%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable and danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. Please keep container in a well-ventilated place and keep away from sources of ignition - No smoking. Besides, this chemical is irritating to respiratory system and skin and toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. It may cause cancer. When you are using it, wear suitable protective clothing and gloves. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: C=CC#N
(2)InChI: InChI=1/C3H3N/c1-2-3-4/h2H,1H2
(3)InChIKey: NLHHRLWOUZZQLW-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
(5)Std. InChIKey: NLHHRLWOUZZQLW-UHFFFAOYSA-N

The toxicity data is as follows: